Information card for entry 7102569

Structure parameters

• Formula: C16 H15 N O2
• Calculated formula: C16 H15 N O2
• SMILES: N(C(=O)c1c(C(=O)c2ccccc2)cccc1)(C)C
• Title of publication: Absolute asymmetric synthesis by nucleophilic carbonyl addition using chiral crystals of achiral amides.
• Authors of publication: Sakamoto, Masami; Kobaru, Shuichiro; Mino, Takashi; Fujita, Tsutomu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 8
• Pages of publication: 1002 - 1003
• a: 10.42 ± 0.002 Å
• b: 17.208 ± 0.004 Å
• c: 7.519 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1348.3 ± 0.6 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.151
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections: 0.845
• Goodness-of-fit parameter for significantly intense reflections: 0.722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.722
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No